[Wien] [SPAM?] RLO and SO for Cs based compound

[Gavin Abo]

My advice:

I very much recommend using WIEN2k 18.2 for SO calculations.  I believe 
there were some serious spin orbit calculation bugs in WIEN2k 16.1.  If 
you want to know more about the 16.1 bugs in detail, check the WIEN2k 
updates list [1] and see what fixes were made in particular to 
initso_lapw, SRC_lapwso, and SRC_symmetso in WIEN2k 17.1 and 18.1.  That 
is because the fixes you see in both 17.1 and 18.1 when combined are 
likely the bugs that existed 16.1.

As stated in the WIEN2k usersguide and previous mailing list posts, a 
general way the use of RLOs is decided is by whether or not they are 
heavier elements with semicore p-states [2,3] and also if an optic 
calculation will be evolved or not.   That is because "x optic" does not 
work with RLOs [4].

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/

On 8/10/2018 1:52 PM, chin Sabsu wrote:
> Hii List,
>
> I want to apply SO with pbe+mbj on a system (inorganic)   which is 
> having  Cesium, Tellurium, and Indium on Wien2k_16. For the same I am 
> getting below -Energy parameters
>
> A.     p-Energy parameters for Cs atom is :
>
>          1    0.30     0.0000 CONT 1
>          1   -0.66     0.0010 CONT 1
>
> B.       p-Energy parameters for Te atom is :
>       1    0.30     0.0000 CONT 1
>
>
> C.     p-Energy parameters for I atom is :
>      1    0.30     0.0000 CONT 1
>
> 1. May you please advice me whether I should consider RLO for all 
> three atoms or only for Te/I or only Cs?
> 2. Or in general how to decide whether we need to add RLO or not?
> I am applying SO on all these three atoms.
>
> Any advice will be helpful.
>
>
> With best regards
>
> Chin S.
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